1-[(4-bromo-2-chlorophenoxy)methyl]-N-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide

C18H12BrClF3N3O2 — CID 19274651

IUPAC1-[(4-bromo-2-chlorophenoxy)methyl]-N-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
SMILESO=C(Nc1ccccc1C(F)(F)F)c1ccn(COc2ccc(Br)cc2Cl)n1
InChIInChI=1S/C18H12BrClF3N3O2/c19-11-5-6-16(13(20)9-11)28-10-26-8-7-15(25-26)17(27)24-14-4-2-1-3-12(14)18(21,22)23/h1-9H,10H2,(H,24,27)
InChIKeyMTXKBCGDAFUHEJ-UHFFFAOYSA-N
MW474.66 g/mol
LogP5.61
Rot. Bonds5

About 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide

1-[(4-bromo-2-chlorophenoxy)methyl]-N-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (PubChem CID 19274651) has the molecular formula C18H12BrClF3N3O2 and a molecular weight of 474.66 g/mol. Its IUPAC name is 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-bromo-2-chlorophenoxy)methyl]-N-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
PubChem CID19274651
Molecular FormulaC18H12BrClF3N3O2
Molecular Weight474.66 g/mol
Exact Mass472.98
IUPAC Name1-[(4-bromo-2-chlorophenoxy)methyl]-N-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
SMILESO=C(Nc1ccccc1C(F)(F)F)c1ccn(COc2ccc(Br)cc2Cl)n1
InChIInChI=1S/C18H12BrClF3N3O2/c19-11-5-6-16(13(20)9-11)28-10-26-8-7-15(25-26)17(27)24-14-4-2-1-3-12(14)18(21,22)23/h1-9H,10H2,(H,24,27)
InChIKeyMTXKBCGDAFUHEJ-UHFFFAOYSA-N
XLogP5.61
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.66
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(phenoxymethyl)-N-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 19581546
1-[(4-bromo-2-chlorophenoxy)methyl]-N-(3-chloro-2-methylphenyl)pyrazole-3-carboxamide
CID 19274648
1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbohydrazide
CID 7017684
1-[(4-bromo-2-chlorophenoxy)methyl]-N-ethylpyrazole-3-carboxamide
CID 19274911
1-[(4-bromo-2-chlorophenoxy)methyl]-N-propan-2-ylpyrazole-3-carboxamide
CID 19274760
4-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethyl-N-methylpyrazole-3-carboxamide
CID 19274897
1-[(4-bromo-2-chlorophenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)pyrazole-3-carboxamide
CID 19393571
1-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19286929
1-[(2-chlorophenoxy)methyl]-N-(2-fluorophenyl)pyrazole-3-carboxamide
CID 4774958
1-[(4-bromo-2-chlorophenoxy)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]pyrazole-3-carboxamide
CID 19274844
1-[(4-bromo-2-chlorophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide
CID 19274647
1-[(4-bromo-2-chlorophenoxy)methyl]-N-(3-ethoxypropyl)pyrazole-3-carboxamide
CID 19274914

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The IUPAC name of 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (CID 19274651) is 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is O=C(Nc1ccccc1C(F)(F)F)c1ccn(COc2ccc(Br)cc2Cl)n1.
What is the InChIKey of 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The InChIKey is MTXKBCGDAFUHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrClF3N3O2/c19-11-5-6-16(13(20)9-11)28-10-26-8-7-15(25-26)17(27)24-14-4-2-1-3-12(14)18(21,22)23/h1-9H,10H2,(H,24,27).
What are the key properties of 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
1-[(4-bromo-2-chlorophenoxy)methyl]-N-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 474.66 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19274651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).